@MOLECULE 50387585 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 0.7563 1.4033 -1.6292 O.2 1 noname -0.2666 2 C1 1.2266 1.0462 -0.5335 C.2 1 noname 0.1144 3 N1 0.9415 -0.1866 0.0334 N.3 1 noname -0.1594 4 C2 2.1094 2.0010 0.0429 C.2 1 noname 0.0637 5 N2 0.0772 -1.0842 -0.6013 N.3 1 noname -0.1032 6 C3 1.6310 -0.5342 1.1940 C.2 1 noname 0.0605 7 C4 2.1364 3.3932 -0.3418 C.2 1 noname 0.0144 8 C5 2.9194 1.5469 1.0921 C.2 1 noname 0.0189 9 C6 0.7122 -2.1687 -1.4064 C.3 1 noname 0.0114 10 C7 -1.2606 -0.6643 -1.1733 C.3 1 noname 0.0114 11 N3 1.3936 -1.7032 1.8703 N.2 1 noname -0.2229 12 C8 2.6949 0.2962 1.7013 C.2 1 noname 0.0010 13 C9 3.1613 4.3426 -0.2294 C.2 1 noname 0.0291 14 C10 1.0333 4.1283 -0.8065 C.2 1 noname -0.0543 15 C11 1.9031 -3.0323 -0.9342 C.3 1 noname -0.0510 16 C12 -1.4371 -0.1745 -2.6529 C.3 1 noname -0.0510 17 C13 2.1299 -2.1131 2.9429 C.2 1 noname 0.0842 18 C14 3.4449 -0.1398 2.8364 C.2 1 noname 0.0273 19 N4 2.6494 5.5296 -0.6050 N.2 1 noname -0.2965 20 N5 1.4106 5.4079 -0.9398 N.3 1 noname -0.0137 21 N6 3.1422 -1.3361 3.4129 N.2 1 noname -0.2493 22 N7 1.8957 -3.3035 3.5416 N.3 1 noname -0.0799 23 C15 4.5324 0.6056 3.5286 C.3 1 noname 0.0387 24 H1 3.7378 2.1770 1.4403 H 1 noname 0.0639 25 H2 -0.1037 -2.8808 -1.5300 H 1 noname 0.0443 26 H3 1.0986 -1.6274 -2.2700 H 1 noname 0.0443 27 H4 -1.8508 -1.5787 -1.1129 H 1 noname 0.0443 28 H5 -1.5282 0.1984 -0.5631 H 1 noname 0.0443 29 H6 4.1891 4.1837 0.0970 H 1 noname 0.0863 30 H7 0.0322 3.7600 -1.0306 H 1 noname 0.0813 31 H8 1.9289 -3.0511 0.1553 H 1 noname 0.0244 32 H9 1.7878 -4.0481 -1.3124 H 1 noname 0.0244 33 H10 2.8328 -2.6072 -1.3124 H 1 noname 0.0244 34 H11 -1.5159 -1.0373 -3.3143 H 1 noname 0.0244 35 H12 -2.3426 0.4271 -2.7310 H 1 noname 0.0244 36 H13 -0.5752 0.4271 -2.9418 H 1 noname 0.0244 37 H14 0.8370 6.1786 -1.2513 H 1 noname 0.1747 38 H15 0.9500 -3.5789 3.7651 H 1 noname 0.1273 39 H16 2.6664 -3.9167 3.7651 H 1 noname 0.1273 40 H17 4.4037 0.5174 4.6074 H 1 noname 0.0296 41 H18 5.4979 0.1884 3.2426 H 1 noname 0.0296 42 H19 4.4916 1.6566 3.2426 H 1 noname 0.0296 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 7 14 2 14 8 12 1 15 9 15 1 16 10 16 1 17 11 17 1 18 12 18 2 19 13 19 2 20 14 20 1 21 17 21 2 22 17 22 1 23 18 23 1 24 18 21 1 25 19 20 1 26 8 24 1 27 9 25 1 28 9 26 1 29 10 27 1 30 10 28 1 31 13 29 1 32 14 30 1 33 15 31 1 34 15 32 1 35 15 33 1 36 16 34 1 37 16 35 1 38 16 36 1 39 20 37 1 40 22 38 1 41 22 39 1 42 23 40 1 43 23 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1